# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.889087237417698*${_u_distance}
variable latticeconst_converted equal 3.889087237417698*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.8890872374177
Lattice spacing in x,y,z = 3.8890872 3.8890872 3.8890872
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.890872 38.890872 38.890872)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (38.890872 38.890872 38.890872)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Pd
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002
pair_coeff * * Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58822.4426779163    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*1*${_u_distance})
variable      V0_metal equal 58822.4426779163/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58822.4426779163*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58822.4426779163 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_046547823135_002#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -15509.144     -15509.144     -15640         -15640          253.15         253.15         58822.443      58822.443      2376.1662      2376.1662    
      1000  -15378.534     -15378.534     -15507.752     -15507.752      249.98121      249.98121      59512.247      59512.247     -1434.2802     -1434.2802    
Loop time of 69.1493 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.208 hours/ns, 14.461 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.983     | 68.983     | 68.983     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030338   | 0.030338   | 0.030338   |   0.0 |  0.04
Output  | 0.00019455 | 0.00019455 | 0.00019455 |   0.0 |  0.00
Modify  | 0.12242    | 0.12242    | 0.12242    |   0.0 |  0.18
Other   |            | 0.01328    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -15378.534     -15378.534     -15507.752     -15507.752      249.98121      249.98121      59512.247      59512.247     -1434.2802     -1434.2802    
      2000  -15381.663     -15381.663     -15512.953     -15512.953      253.98887      253.98887      59442.732      59442.732      165.41949      165.41949    
Loop time of 73.3243 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.178 ns/day, 20.368 hours/ns, 13.638 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.16      | 73.16      | 73.16      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030019   | 0.030019   | 0.030019   |   0.0 |  0.04
Output  | 0.00010471 | 0.00010471 | 0.00010471 |   0.0 |  0.00
Modify  | 0.12036    | 0.12036    | 0.12036    |   0.0 |  0.16
Other   |            | 0.01349    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8194 ave        8194 max        8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559528 ave      559528 max      559528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559528
Ave neighs/atom = 139.882
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -15381.663     -15381.663     -15512.953     -15512.953      253.98887      253.98887      59442.732      59442.732      165.41949      165.41949    
      3000  -15384.52      -15384.52      -15513.108     -15513.108      248.76219      248.76219      59489.607      59489.607     -1289.9546     -1289.9546    
Loop time of 73.9481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.541 hours/ns, 13.523 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.784     | 73.784     | 73.784     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030042   | 0.030042   | 0.030042   |   0.0 |  0.04
Output  | 8.3687e-05 | 8.3687e-05 | 8.3687e-05 |   0.0 |  0.00
Modify  | 0.12082    | 0.12082    | 0.12082    |   0.0 |  0.16
Other   |            | 0.01327    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8193 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559728 ave      559728 max      559728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559728
Ave neighs/atom = 139.932
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -15384.52      -15384.52      -15513.108     -15513.108      248.76219      248.76219      59489.607      59489.607     -1289.9546     -1289.9546    
      4000  -15378.007     -15378.007     -15509.872     -15509.872      255.10329      255.10329      59500.739      59500.739     -1085.756      -1085.756     
Loop time of 73.9531 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.789     | 73.789     | 73.789     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029879   | 0.029879   | 0.029879   |   0.0 |  0.04
Output  | 8.2686e-05 | 8.2686e-05 | 8.2686e-05 |   0.0 |  0.00
Modify  | 0.12101    | 0.12101    | 0.12101    |   0.0 |  0.16
Other   |            | 0.01318    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8182 ave        8182 max        8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559686 ave      559686 max      559686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559686
Ave neighs/atom = 139.9215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -15378.007     -15378.007     -15509.872     -15509.872      255.10329      255.10329      59500.739      59500.739     -1085.756      -1085.756     
      5000  -15384.743     -15384.743     -15517.017     -15517.017      255.89225      255.89225      59421.115      59421.115      428.84186      428.84186    
Loop time of 74.0299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.564 hours/ns, 13.508 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.865     | 73.865     | 73.865     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030211   | 0.030211   | 0.030211   |   0.0 |  0.04
Output  | 6.7337e-05 | 6.7337e-05 | 6.7337e-05 |   0.0 |  0.00
Modify  | 0.12162    | 0.12162    | 0.12162    |   0.0 |  0.16
Other   |            | 0.01321    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8194 ave        8194 max        8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559742 ave      559742 max      559742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559742
Ave neighs/atom = 139.9355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 246.820192707338, Press = -722.44096775727
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -15384.743     -15384.743     -15517.017     -15517.017      255.89225      255.89225      59421.115      59421.115      428.84186      428.84186    
      6000  -15380.51      -15380.51      -15511.542     -15511.542      253.48905      253.48905      59433.587      59433.587      831.19914      831.19914    
Loop time of 74.2153 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.164 ns/day, 20.615 hours/ns, 13.474 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.047     | 74.047     | 74.047     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029904   | 0.029904   | 0.029904   |   0.0 |  0.04
Output  | 6.8829e-05 | 6.8829e-05 | 6.8829e-05 |   0.0 |  0.00
Modify  | 0.12542    | 0.12542    | 0.12542    |   0.0 |  0.17
Other   |            | 0.0132     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8176 ave        8176 max        8176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559764 ave      559764 max      559764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559764
Ave neighs/atom = 139.941
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.019683424471, Press = -12.2707486507869
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -15380.51      -15380.51      -15511.542     -15511.542      253.48905      253.48905      59433.587      59433.587      831.19914      831.19914    
      7000  -15382.705     -15382.705     -15514.061     -15514.061      254.11861      254.11861      59427.399      59427.399      667.86101      667.86101    
Loop time of 74.0245 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.562 hours/ns, 13.509 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.856     | 73.856     | 73.856     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030323   | 0.030323   | 0.030323   |   0.0 |  0.04
Output  | 5.6897e-05 | 5.6897e-05 | 5.6897e-05 |   0.0 |  0.00
Modify  | 0.12525    | 0.12525    | 0.12525    |   0.0 |  0.17
Other   |            | 0.01322    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8192 ave        8192 max        8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559692 ave      559692 max      559692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559692
Ave neighs/atom = 139.923
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.943374184735, Press = -16.0180051297072
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -15382.705     -15382.705     -15514.061     -15514.061      254.11861      254.11861      59427.399      59427.399      667.86101      667.86101    
      8000  -15386.227     -15386.227     -15518.017     -15518.017      254.95651      254.95651      59454.363      59454.363     -680.23233     -680.23233    
Loop time of 73.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.531 hours/ns, 13.530 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.742     | 73.742     | 73.742     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030083   | 0.030083   | 0.030083   |   0.0 |  0.04
Output  | 5.9892e-05 | 5.9892e-05 | 5.9892e-05 |   0.0 |  0.00
Modify  | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.17
Other   |            | 0.01328    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8185 ave        8185 max        8185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559776 ave      559776 max      559776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559776
Ave neighs/atom = 139.944
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.095234546895, Press = -15.6473222516108
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -15386.227     -15386.227     -15518.017     -15518.017      254.95651      254.95651      59454.363      59454.363     -680.23233     -680.23233    
      9000  -15381.042     -15381.042     -15512.62      -15512.62       254.54615      254.54615      59503.143      59503.143     -1604.0377     -1604.0377    
Loop time of 74.0607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.572 hours/ns, 13.502 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.892     | 73.892     | 73.892     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030278   | 0.030278   | 0.030278   |   0.0 |  0.04
Output  | 6.4472e-05 | 6.4472e-05 | 6.4472e-05 |   0.0 |  0.00
Modify  | 0.12552    | 0.12552    | 0.12552    |   0.0 |  0.17
Other   |            | 0.01327    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8193 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559732 ave      559732 max      559732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559732
Ave neighs/atom = 139.933
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.727453444013, Press = -7.69436984496239
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -15381.042     -15381.042     -15512.62      -15512.62       254.54615      254.54615      59503.143      59503.143     -1604.0377     -1604.0377    
     10000  -15385.179     -15385.179     -15513.093     -15513.093      247.45691      247.45691      59476.161      59476.161     -805.37092     -805.37092    
Loop time of 74.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.164 ns/day, 20.611 hours/ns, 13.477 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.031     | 74.031     | 74.031     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030255   | 0.030255   | 0.030255   |   0.0 |  0.04
Output  | 6.5624e-05 | 6.5624e-05 | 6.5624e-05 |   0.0 |  0.00
Modify  | 0.12527    | 0.12527    | 0.12527    |   0.0 |  0.17
Other   |            | 0.0133     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8192 ave        8192 max        8192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559648 ave      559648 max      559648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559648
Ave neighs/atom = 139.912
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.806798068556, Press = -1.41420046177416
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -15385.179     -15385.179     -15513.093     -15513.093      247.45691      247.45691      59476.161      59476.161     -805.37092     -805.37092    
     11000  -15378.093     -15378.093     -15510.986     -15510.986      257.08991      257.08991      59417.965      59417.965      1438.3011      1438.3011    
Loop time of 73.8084 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.171 ns/day, 20.502 hours/ns, 13.549 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.641     | 73.641     | 73.641     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029997   | 0.029997   | 0.029997   |   0.0 |  0.04
Output  | 5.0725e-05 | 5.0725e-05 | 5.0725e-05 |   0.0 |  0.00
Modify  | 0.12459    | 0.12459    | 0.12459    |   0.0 |  0.17
Other   |            | 0.01322    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8194 ave        8194 max        8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559718 ave      559718 max      559718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559718
Ave neighs/atom = 139.9295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.64993859732, Press = 0.313530999528962
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -15378.093     -15378.093     -15510.986     -15510.986      257.08991      257.08991      59417.965      59417.965      1438.3011      1438.3011    
     12000  -15383.759     -15383.759     -15513.217     -15513.217      250.44451      250.44451      59417.203      59417.203      1063.908       1063.908     
Loop time of 74.288 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.163 ns/day, 20.636 hours/ns, 13.461 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.119     | 74.119     | 74.119     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030035   | 0.030035   | 0.030035   |   0.0 |  0.04
Output  | 5.2679e-05 | 5.2679e-05 | 5.2679e-05 |   0.0 |  0.00
Modify  | 0.12526    | 0.12526    | 0.12526    |   0.0 |  0.17
Other   |            | 0.01325    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559702 ave      559702 max      559702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559702
Ave neighs/atom = 139.9255
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.82980930975, Press = -4.70503627227098
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -15383.759     -15383.759     -15513.217     -15513.217      250.44451      250.44451      59417.203      59417.203      1063.908       1063.908     
     13000  -15375.625     -15375.625     -15510.792     -15510.792      261.49102      261.49102      59449.047      59449.047      399.9696       399.9696     
Loop time of 74.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.598 hours/ns, 13.486 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.985     | 73.985     | 73.985     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030096   | 0.030096   | 0.030096   |   0.0 |  0.04
Output  | 6.7637e-05 | 6.7637e-05 | 6.7637e-05 |   0.0 |  0.00
Modify  | 0.12524    | 0.12524    | 0.12524    |   0.0 |  0.17
Other   |            | 0.01311    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8191 ave        8191 max        8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559716 ave      559716 max      559716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559716
Ave neighs/atom = 139.929
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.925194548823, Press = -4.15384165741438
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -15375.625     -15375.625     -15510.792     -15510.792      261.49102      261.49102      59449.047      59449.047      399.9696       399.9696     
     14000  -15383.066     -15383.066     -15513.967     -15513.967      253.23741      253.23741      59491.805      59491.805     -1335.646      -1335.646     
Loop time of 74.0486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.569 hours/ns, 13.505 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.88      | 73.88      | 73.88      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03009    | 0.03009    | 0.03009    |   0.0 |  0.04
Output  | 0.00011368 | 0.00011368 | 0.00011368 |   0.0 |  0.00
Modify  | 0.1255     | 0.1255     | 0.1255     |   0.0 |  0.17
Other   |            | 0.01312    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8187 ave        8187 max        8187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559634 ave      559634 max      559634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559634
Ave neighs/atom = 139.9085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.989950860512, Press = -5.10745913832736
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -15383.066     -15383.066     -15513.967     -15513.967      253.23741      253.23741      59491.805      59491.805     -1335.646      -1335.646     
     15000  -15384.442     -15384.442     -15512.563     -15512.563      247.85788      247.85788      59475.623      59475.623     -674.59294     -674.59294    
Loop time of 74.1439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.596 hours/ns, 13.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.975     | 73.975     | 73.975     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03013    | 0.03013    | 0.03013    |   0.0 |  0.04
Output  | 6.3479e-05 | 6.3479e-05 | 6.3479e-05 |   0.0 |  0.00
Modify  | 0.12544    | 0.12544    | 0.12544    |   0.0 |  0.17
Other   |            | 0.01315    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8191 ave        8191 max        8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559728 ave      559728 max      559728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559728
Ave neighs/atom = 139.932
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.964872742179, Press = -1.31624288361837
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -15384.442     -15384.442     -15512.563     -15512.563      247.85788      247.85788      59475.623      59475.623     -674.59294     -674.59294    
     16000  -15381.131     -15381.131     -15512.953     -15512.953      255.01801      255.01801      59455.509      59455.509     -37.624199     -37.624199    
Loop time of 74.1335 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.593 hours/ns, 13.489 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.965     | 73.965     | 73.965     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029954   | 0.029954   | 0.029954   |   0.0 |  0.04
Output  | 5.4953e-05 | 5.4953e-05 | 5.4953e-05 |   0.0 |  0.00
Modify  | 0.12554    | 0.12554    | 0.12554    |   0.0 |  0.17
Other   |            | 0.01315    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8186 ave        8186 max        8186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559656 ave      559656 max      559656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559656
Ave neighs/atom = 139.914
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.914718906213, Press = -1.61613673250122
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -15381.131     -15381.131     -15512.953     -15512.953      255.01801      255.01801      59455.509      59455.509     -37.624199     -37.624199    
     17000  -15382.409     -15382.409     -15512.254     -15512.254      251.19275      251.19275      59453.167      59453.167     -98.702452     -98.702452    
Loop time of 74.1422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.595 hours/ns, 13.488 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.974     | 73.974     | 73.974     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030051   | 0.030051   | 0.030051   |   0.0 |  0.04
Output  | 5.9732e-05 | 5.9732e-05 | 5.9732e-05 |   0.0 |  0.00
Modify  | 0.12522    | 0.12522    | 0.12522    |   0.0 |  0.17
Other   |            | 0.01327    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8188 ave        8188 max        8188 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559734 ave      559734 max      559734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559734
Ave neighs/atom = 139.9335
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.955746756689, Press = -1.1237843254233
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -15382.409     -15382.409     -15512.254     -15512.254      251.19275      251.19275      59453.167      59453.167     -98.702452     -98.702452    
     18000  -15381.051     -15381.051     -15512.511     -15512.511      254.31828      254.31828      59450.24       59450.24       59.320092      59.320092    
Loop time of 73.9741 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.548 hours/ns, 13.518 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.806     | 73.806     | 73.806     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03007    | 0.03007    | 0.03007    |   0.0 |  0.04
Output  | 6.7307e-05 | 6.7307e-05 | 6.7307e-05 |   0.0 |  0.00
Modify  | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.17
Other   |            | 0.01319    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8191 ave        8191 max        8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559732 ave      559732 max      559732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559732
Ave neighs/atom = 139.933
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.994437596598, Press = -2.88285828165938
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -15381.051     -15381.051     -15512.511     -15512.511      254.31828      254.31828      59450.24       59450.24       59.320092      59.320092    
     19000  -15383.873     -15383.873     -15513.566     -15513.566      250.89879      250.89879      59484.087      59484.087     -1191.9873     -1191.9873    
Loop time of 74.0313 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.564 hours/ns, 13.508 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.863     | 73.863     | 73.863     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030186   | 0.030186   | 0.030186   |   0.0 |  0.04
Output  | 6.8309e-05 | 6.8309e-05 | 6.8309e-05 |   0.0 |  0.00
Modify  | 0.125      | 0.125      | 0.125      |   0.0 |  0.17
Other   |            | 0.01322    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8193 ave        8193 max        8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559698 ave      559698 max      559698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559698
Ave neighs/atom = 139.9245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.927889074551, Press = -4.22368875256588
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -15383.873     -15383.873     -15513.566     -15513.566      250.89879      250.89879      59484.087      59484.087     -1191.9873     -1191.9873    
     20000  -15380.722     -15380.722     -15510.313     -15510.313      250.7025       250.7025       59482.597      59482.597     -775.67936     -775.67936    
Loop time of 74.2347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.164 ns/day, 20.621 hours/ns, 13.471 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.067     | 74.067     | 74.067     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029988   | 0.029988   | 0.029988   |   0.0 |  0.04
Output  | 5.335e-05  | 5.335e-05  | 5.335e-05  |   0.0 |  0.00
Modify  | 0.12496    | 0.12496    | 0.12496    |   0.0 |  0.17
Other   |            | 0.01319    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8191 ave        8191 max        8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559688 ave      559688 max      559688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559688
Ave neighs/atom = 139.922
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968899960874, Press = 0.5717218041154
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -15380.722     -15380.722     -15510.313     -15510.313      250.7025       250.7025       59482.597      59482.597     -775.67936     -775.67936    
     21000  -15377.575     -15377.575     -15511.606     -15511.606      259.29189      259.29189      59412.572      59412.572      1500.6141      1500.6141    
Loop time of 73.9539 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.785     | 73.785     | 73.785     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030004   | 0.030004   | 0.030004   |   0.0 |  0.04
Output  | 6.1105e-05 | 6.1105e-05 | 6.1105e-05 |   0.0 |  0.00
Modify  | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.17
Other   |            | 0.01318    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8182 ave        8182 max        8182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559654 ave      559654 max      559654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559654
Ave neighs/atom = 139.9135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.032557174423, Press = 0.351450839177104
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -15377.575     -15377.575     -15511.606     -15511.606      259.29189      259.29189      59412.572      59412.572      1500.6141      1500.6141    
     22000  -15382.134     -15382.134     -15512.272     -15512.272      251.76009      251.76009      59441.199      59441.199      404.61743      404.61743    
Loop time of 74.0115 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.559 hours/ns, 13.511 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.843     | 73.843     | 73.843     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03029    | 0.03029    | 0.03029    |   0.0 |  0.04
Output  | 7.5311e-05 | 7.5311e-05 | 7.5311e-05 |   0.0 |  0.00
Modify  | 0.12497    | 0.12497    | 0.12497    |   0.0 |  0.17
Other   |            | 0.01323    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8190 ave        8190 max        8190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559694 ave      559694 max      559694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559694
Ave neighs/atom = 139.9235
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.096673193837, Press = -0.929874000263978
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -15382.134     -15382.134     -15512.272     -15512.272      251.76009      251.76009      59441.199      59441.199      404.61743      404.61743    
     23000  -15381.857     -15381.857     -15513.162     -15513.162      254.01732      254.01732      59439.583      59439.583      391.15951      391.15951    
Loop time of 73.9806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.550 hours/ns, 13.517 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.812     | 73.812     | 73.812     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030162   | 0.030162   | 0.030162   |   0.0 |  0.04
Output  | 6.3961e-05 | 6.3961e-05 | 6.3961e-05 |   0.0 |  0.00
Modify  | 0.12494    | 0.12494    | 0.12494    |   0.0 |  0.17
Other   |            | 0.01316    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8190 ave        8190 max        8190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559668 ave      559668 max      559668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559668
Ave neighs/atom = 139.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.139353348729, Press = -1.69693420151027
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -15381.857     -15381.857     -15513.162     -15513.162      254.01732      254.01732      59439.583      59439.583      391.15951      391.15951    
     24000  -15384.826     -15384.826     -15514.099     -15514.099      250.08799      250.08799      59462.601      59462.601     -518.55749     -518.55749    
Loop time of 74.1675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.602 hours/ns, 13.483 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.999     | 73.999     | 73.999     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030234   | 0.030234   | 0.030234   |   0.0 |  0.04
Output  | 5.4062e-05 | 5.4062e-05 | 5.4062e-05 |   0.0 |  0.00
Modify  | 0.12504    | 0.12504    | 0.12504    |   0.0 |  0.17
Other   |            | 0.01321    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8194 ave        8194 max        8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559658 ave      559658 max      559658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559658
Ave neighs/atom = 139.9145
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.158178994251, Press = -1.97351662310079
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -15384.826     -15384.826     -15514.099     -15514.099      250.08799      250.08799      59462.601      59462.601     -518.55749     -518.55749    
     25000  -15380.45      -15380.45      -15511.141     -15511.141      252.83033      252.83033      59480.712      59480.712     -666.32646     -666.32646    
Loop time of 73.8439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.512 hours/ns, 13.542 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.676     | 73.676     | 73.676     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030049   | 0.030049   | 0.030049   |   0.0 |  0.04
Output  | 6.7607e-05 | 6.7607e-05 | 6.7607e-05 |   0.0 |  0.00
Modify  | 0.12503    | 0.12503    | 0.12503    |   0.0 |  0.17
Other   |            | 0.01322    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8191 ave        8191 max        8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       559694 ave      559694 max      559694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 559694
Ave neighs/atom = 139.9235
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
59452.7657057117

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0